4-Fluoroisoquinoline sulfate

Introduction

CAS No. :	906820-09-5	MDL No. :	MFCD22377980
Formula :	C9H8FNO4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UIWPLWVBONXKIT-UHFFFAOYSA-N
M.W :	245.23	Pubchem ID :	54671444
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.92
TPSA :	95.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.44
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	0.38
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	1.55

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	1.12 mg/ml ; 0.00458 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.942 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.96
Solubility :	0.027 mg/ml ; 0.00011 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.82

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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